Ab-initio study of cation-rich InP(001) and GaP(001) surface reconstructions and iodine adsorption

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Ab-initio study of cation-rich InP(001) and GaP(001) surface reconstructions and iodine adsorption	1 MB	Adobe Acrobat PDF	Read	Download
DOI Доступ к ресурсу на сайте издателя			10.1088/1757-899X/77/1/012004

Title: Ab-initio study of cation-rich InP(001) and GaP(001) surface reconstructions and iodine adsorption
Creator: Bakulin, Alexander V.
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Ponomarev, A. N.
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Kulkova, Svetlana E.
Date: 2015
DOI: 10.1088/1757-899X/77/1/012004
Description: Atomic and electronic structures for a number of InP and GaP (001) surface geometries were studied within the density functional theory (DFT) in order to reexamine the energy stability of surface reconstructions in the cation-rich limit. It is shown that in both cases the mixed dimer (2×4) reconstruction is the energetically favored in the cation rich limit. The ζ(4×2) reconstruction has the lowest surface energy among considered (4×2) surface structures. Comparative theoretical study of iodine adsorption on the semiconductor surface with ζ(4×2) and mixed dimer (2×4) structures was performed. It was shown that iodine prefers to be bonded with dimerized cation atoms irrespective on the surface reconstruction.